sodium 4-(5-hydroxy-3-methyl-4-{2-[4-methyl-3-(phenylsulfamoyl)phenyl]diazen-1-yl}-1H-pyrazol-1-yl)benzene-1-sulfonate

• ChemBase ID: 158690
• Molecular Formular: C23H20N5NaO6S2
• Molecular Mass: 549.55457
• Monoisotopic Mass: 549.07526967
• SMILES: Cc1ccc(cc1S(=O)(=O)Nc1ccccc1)/N=N/c1c(nn(c1O)c1ccc(cc1)S(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: Cc1nn(c(c1/N=N/c1ccc(c(c1)S(=O)(=O)Nc1ccccc1)C)O)c1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C23H21N5O6S2.Na/c1-15-8-9-18(14-21(15)35(30,31)27-17-6-4-3-5-7-17)24-25-22-16(2)26-28(23(22)29)19-10-12-20(13-11-19)36(32,33)34;/h3-14,27,29H,1-2H3,(H,32,33,34);/q;+1/p-1
• InChIKey: VKLQVFKYJGXGKQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(5-hydroxy-3-methyl-4-{2-[4-methyl-3-(phenylsulfamoyl)phenyl]diazen-1-yl}-1H-pyrazol-1-yl)benzene-1-sulfonate
• IUPAC Traditional name: sodium 4-(5-hydroxy-3-methyl-4-{2-[4-methyl-3-(phenylsulfamoyl)phenyl]diazen-1-yl}pyrazol-1-yl)benzenesulfonate
• Synonyms: Acid Yellow 25

Database IDs

• CAS Number: 6359-85-9
• EC Number: 228-810-1
• MDL Number: MFCD00003121
• PubChem SID: 24852030; 162252826
• PubChem CID: 23711914
• Color Index Number: 18835

CALCULATED PROPERTIES

• Acid pKa: -2.461178
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.7114632
• LogD (pH = 7.4): 0.6195311
• Log P: 2.233388
• Molar Refractivity: 135.9386 cm^3
• Polarizability: 52.199123 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 392 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C23H20N5NaO6S2

DETAILS

Sigma Aldrich - 201960

Packaging
10 g in glass bottle